2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase ID: 843073
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: c1(C(N(C(=O)CC23CC4CC(C3)CC(C2)C4)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O/c1-12-19(13(2)22-21-12)14(3)23(4)18(24)11-20-8-15-5-16(9-20)7-17(6-15)10-20/h14-17H,5-11H2,1-4H3,(H,21,22)
• InChIKey: OTBREXDXJSZZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(adamantan-1-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• Synonyms: 2-(1-adamantyl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7262728
• LogD (pH = 7.4): 2.7289495
• Log P: 2.7289836
• Molar Refractivity: 97.0131 cm^3
• Polarizability: 37.300797 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.24
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4